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IBS-ZINC02138129

 MMsINC code: MMs01794281
Type: Neutral
Formula: C23H19NO6
SMILES:   O1c2c(C=C(C3=CC(Oc4c3ccc(O)c4CN3CCOCC3)=O)C1=O)cccc2
InChI:   InChI=1/C23H19NO6/c25-19-6-5-15-16(17-11-14-3-1-2-4-20(14)29-23(17)27)12-21(26)30-22(15)18(19)13-24-7-9-28-10-8-24/h1-6,11-12,25H,7-10,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.406 g/mol  logS: -5.77162  SlogP: 2.7958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690399  Sterimol/B1: 3.46744  Sterimol/B2: 4.4354  Sterimol/B3: 4.74797
  Sterimol/B4: 5.50325  Sterimol/L: 18.6586 
 
 Surface and Volume Properties
  Accessible surface: 641.834  Positive charged surface: 417.667  Negative charged surface: 224.166  Volume: 363.875
  Hydrophobic surface: 481.485  Hydrophilic surface: 160.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01794282
IBS-ZINC02138129